precursor

Showing entry for Isohopeaphenol

Identification

PhytoHub ID
PHUB001566
Name
Isohopeaphenol
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
906.94
Monoisotopic Mass
906.267626792
Chemical Formula
C56H42O12
IUPAC Name
8,16-bis(4-hydroxyphenyl)-9-[4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0^{2,7}.0^{14,17}]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.0^{2,7}.0^{14,17}]heptadeca-2,4,6,10(17),11,13-hexaene-4,6,12-triol
InChI Key
YQQUILZPDYJDQJ-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C56H42O12/c57-29-9-1-25(2-10-29)45-47-37(17-33(61)21-41(47)65)53-49-39(19-35(63)23-43(49)67-55(53)27-5-13-31(59)14-6-27)51(45)52-40-20-36(64)24-44-50(40)54(56(68-44)28-7-15-32(60)16-8-28)38-18-34(62)22-42(66)48(38)46(52)26-3-11-30(58)12-4-26/h1-24,45-46,51-66H
SMILES
OC1=CC=C(C=C1)C1OC2=CC(O)=CC3=C2C1C1=CC(O)=CC(O)=C1C(C3C1C(C2=CC=C(O)C=C2)C2=C(C=C(O)C=C2O)C2C(OC3=CC(O)=CC1=C23)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.25e-03 g/l
LogS (ALOGPS)
-5.86
LogP (ALOGPS)
6.06
Hydrogen Acceptors
12
Hydrogen Donors
10
Rotatable Bond Count
5
Polar Surface Area
220.75999999999996
Refractivity
253.10999999999996
Polarizability
92.04696130493627
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-5.453797325975367
pKa (strongest acidic)
8.690628616990859
Number of Rings
12
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Stilbenes
Sub-class
Not Available

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

NameGroup
Grape wineBeverages, Alcoholic PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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